[Documentation] Add comprehensive CALYPSO model_devi arguments #1795
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This PR replaces the placeholder CALYPSO implementation in
model_devi_args()
with comprehensive argument definitions that reflect the actual usage in the codebase.Problem
The CALYPSO variant in
dpgen.generator.arginfo.model_devi_args()
had an empty argument list[]
and placeholder documentation"TODO: add doc"
, making it impossible for users to properly configure CALYPSO-based model deviation tasks.Solution
Added a complete
model_devi_calypso_args()
function that defines all CALYPSO-specific parameters based on:/examples/run/dp-calypso-vasp/param.json
/dpgen/generator/lib/make_calypso.py
/tests/generator/test_calypso.py
Key Features
PopSize: 30
orPopSize: [30, 50]
) as used in practicemodel_devi_jobs
with detailed parameter specificationscalypso_input_path
+model_devi_max_iter
Parameters Added
NameOfAtoms
,NumberOfAtoms
,NumberOfFormula
,Volume
,DistanceOfIon
PopSize
,MaxStep
,ICode
,PsoRatio
,Split
VSC
,MaxNumAtom
,CtrlRange
PSTRESS
(pressure),fmax
(force convergence)calypso_input_path
,model_devi_max_iter
,vsc
Validation
All parameters have been validated against real usage:
/examples/run/dp-calypso-vasp/
/tests/generator/test_calypso.py
/dpgen/generator/lib/make_calypso.py
This change enables proper documentation generation and validation for CALYPSO workflows while maintaining full backward compatibility.
Fixes #773.
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